CID 490294

Chembl340936

Structural Information

Molecular Formula
C9H10FN3O2S
SMILES
C1=CN(C(=O)N=C1N)[C@@H]2C(=C[C@@H](S2)CO)F
InChI
InChI=1S/C9H10FN3O2S/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-3,5,8,14H,4H2,(H2,11,12,15)/t5-,8+/m1/s1
InChIKey
MDRPEZTWCDZFLH-XRGYYRRGSA-N
Compound name
4-amino-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

243.04778 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05506 148.3
[M+Na]+ 266.03700 158.9
[M-H]- 242.04050 150.6
[M+NH4]+ 261.08160 164.9
[M+K]+ 282.01094 154.0
[M+H-H2O]+ 226.04504 140.5
[M+HCOO]- 288.04598 164.4
[M+CH3COO]- 302.06163 188.9
[M+Na-2H]- 264.02245 148.1
[M]+ 243.04723 147.6
[M]- 243.04833 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe